(3R)-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]piperidine-3-carboxamide

C22H27ClFN5O2 — CID 67222084

IUPAC(3R)-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]piperidine-3-carboxamide
SMILESO=C(Nc1cc(-c2ccc(F)c(NCC3CCOCC3)n2)c(Cl)cn1)[C@@H]1CCCNC1
InChIInChI=1S/C22H27ClFN5O2/c23-17-13-26-20(29-22(30)15-2-1-7-25-12-15)10-16(17)19-4-3-18(24)21(28-19)27-11-14-5-8-31-9-6-14/h3-4,10,13-15,25H,1-2,5-9,11-12H2,(H,27,28)(H,26,29,30)/t15-/m1/s1
InChIKeyOETJRQWLHMSDMD-OAHLLOKOSA-N
MW447.94 g/mol
LogP3.71
Rot. Bonds6

About (3R)-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]piperidine-3-carboxamide

(3R)-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]piperidine-3-carboxamide (PubChem CID 67222084) has the molecular formula C22H27ClFN5O2 and a molecular weight of 447.94 g/mol. Its IUPAC name is (3R)-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]piperidine-3-carboxamide
PubChem CID67222084
Molecular FormulaC22H27ClFN5O2
Molecular Weight447.94 g/mol
Exact Mass447.18
IUPAC Name(3R)-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]piperidine-3-carboxamide
SMILESO=C(Nc1cc(-c2ccc(F)c(NCC3CCOCC3)n2)c(Cl)cn1)[C@@H]1CCCNC1
InChIInChI=1S/C22H27ClFN5O2/c23-17-13-26-20(29-22(30)15-2-1-7-25-12-15)10-16(17)19-4-3-18(24)21(28-19)27-11-14-5-8-31-9-6-14/h3-4,10,13-15,25H,1-2,5-9,11-12H2,(H,27,28)(H,26,29,30)/t15-/m1/s1
InChIKeyOETJRQWLHMSDMD-OAHLLOKOSA-N
XLogP3.71
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]piperidine-3-carboxamide (CID 67222084) is (3R)-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]piperidine-3-carboxamide is O=C(Nc1cc(-c2ccc(F)c(NCC3CCOCC3)n2)c(Cl)cn1)[C@@H]1CCCNC1.
What is the InChIKey of (3R)-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]piperidine-3-carboxamide?
The InChIKey is OETJRQWLHMSDMD-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H27ClFN5O2/c23-17-13-26-20(29-22(30)15-2-1-7-25-12-15)10-16(17)19-4-3-18(24)21(28-19)27-11-14-5-8-31-9-6-14/h3-4,10,13-15,25H,1-2,5-9,11-12H2,(H,27,28)(H,26,29,30)/t15-/m1/s1.
What are the key properties of (3R)-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]piperidine-3-carboxamide?
(3R)-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]piperidine-3-carboxamide has a molecular weight of 447.94 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 67222084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).